標(biāo)題: Titlebook: New Trends in Quantum Systems in Chemistry and Physics; Volume 1 Basic Probl J. Maruani,Christian Minot,Stephen Wilson Book 2001 Springer S [打印本頁(yè)] 作者: 拿著錫 時(shí)間: 2025-3-21 18:44
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書(shū)目名稱(chēng)New Trends in Quantum Systems in Chemistry and Physics讀者反饋學(xué)科排名
作者: Crepitus 時(shí)間: 2025-3-21 20:24
Orbital Local-scaling Transformation Approach: Fermionic Systems in the Ground Stateions realizing the transformation of the R orbitals involved in the expansion of the model N-fermion wave function. The solution of the Euler-Lagrange system with respect to these variables leads to the determination of approximate ground-state properties for the considered system. A set of atomic and molecular problems is discussed.作者: 果仁 時(shí)間: 2025-3-22 01:54
Reduced Density-matrix Treatment of Spin-orbit Interaction Terms in Many-electron Systemsmatrix elements of one of the main spin-relativistic corrections of the Breit-Pauli Hamiltonian, the spin-orbit interactions, are expressed in a form suitable for numeric implementation. A comparison with other methods is made and the advantages of such an approach are discussed.作者: Autobiography 時(shí)間: 2025-3-22 07:09
Progress in Theoretical Chemistry and Physicshttp://image.papertrans.cn/n/image/666015.jpg作者: GORGE 時(shí)間: 2025-3-22 08:46
https://doi.org/10.1007/0-306-46951-0Atom; Vibration; base; chemical reaction; complex system; density; development; energy; hydrogen; mechanics; m作者: impale 時(shí)間: 2025-3-22 12:52 作者: Daily-Value 時(shí)間: 2025-3-22 17:08 作者: CLAIM 時(shí)間: 2025-3-22 23:58 作者: filial 時(shí)間: 2025-3-23 02:35 作者: 領(lǐng)巾 時(shí)間: 2025-3-23 07:47 作者: Manifest 時(shí)間: 2025-3-23 12:23 作者: 暫時(shí)休息 時(shí)間: 2025-3-23 14:42
M. Luisa Senent,Yves G. Smeyers,Rosa Domínguez-Gómez作者: Adulterate 時(shí)間: 2025-3-23 20:43 作者: 沒(méi)血色 時(shí)間: 2025-3-23 22:40
R. K. Nesbet,R. Collerk functions) useful in the context of band structure information. With regard to the amount of available data and in order to speed up publication, it seemed necessary to divide volume III/23 into two subvolumes a and b. The chapters of the present volume III/23a have been printed as each author co作者: 閑蕩 時(shí)間: 2025-3-24 04:22 作者: 山崩 時(shí)間: 2025-3-24 10:06 作者: ERUPT 時(shí)間: 2025-3-24 13:48
R. L. Pavlov,A. I. Kuleff,P. Tz. Yotov,J. Maruani,Ya. I. Delchevrk functions) useful in the context of band structure information. With regard to the amount of available data and in order to speed up publication, it seemed necessary to divide volume III/23 into two subvolumes a and b. The chapters of the present volume III/23a have been printed as each author co作者: 身體萌芽 時(shí)間: 2025-3-24 17:12
John Avery,Cecilia Colettirk functions) useful in the context of band structure information. With regard to the amount of available data and in order to speed up publication, it seemed necessary to divide volume III/23 into two subvolumes a and b. The chapters of the present volume III/23a have been printed as each author co作者: CHAR 時(shí)間: 2025-3-24 22:33
P. Stampfuss,W. Wenzelrk functions) useful in the context of band structure information. With regard to the amount of available data and in order to speed up publication, it seemed necessary to divide volume III/23 into two subvolumes a and b. The chapters of the present volume III/23a have been printed as each author co作者: paradigm 時(shí)間: 2025-3-24 23:50 作者: Celiac-Plexus 時(shí)間: 2025-3-25 06:15 作者: Rotator-Cuff 時(shí)間: 2025-3-25 11:30
Symmetry-separated (σ+π) , Bent-bond (Ω) Models of First-row Transition-metal Methylene Cationss energetically the σ+π construction. In contrast, systems deprived of nonbonding electrons, such as ScCH+,., TiCH.,. and VCH.,., prefer the bent bond model. Extension of the active space is found to advantage the σ+π representation as a consequence of an escalation of the difference between the spi作者: calumniate 時(shí)間: 2025-3-25 11:42 作者: commodity 時(shí)間: 2025-3-25 19:01
Large Amplitude Motions in Electronically Excited States: A Study of the S1 Excited State of Formic Franck-Condon component, whereas the electronically forbidden but vibronically allowed ./.-type Herzberg-Teller bands terminate on the 0-first excited level of the torsion-wagging manifold. The calculated separation between these bands is very small, 0.00 cm.. Relative intensities of the . component作者: 摻假 時(shí)間: 2025-3-25 22:52 作者: CLAIM 時(shí)間: 2025-3-26 03:12 作者: anthropologist 時(shí)間: 2025-3-26 05:04
ata and in order to speed up publication, it seemed necessary to divide volume III/23 into two subvolumes a and b. The chapters of the present volume III/23a have been printed as each author co978-3-540-45905-7Series ISSN 1615-1844 Series E-ISSN 1616-9522 作者: ureter 時(shí)間: 2025-3-26 12:21
C. Gutle,A. Savin,J. B. Kriegerata and in order to speed up publication, it seemed necessary to divide volume III/23 into two subvolumes a and b. The chapters of the present volume III/23a have been printed as each author co978-3-540-45905-7Series ISSN 1615-1844 Series E-ISSN 1616-9522 作者: dragon 時(shí)間: 2025-3-26 16:42
e improved impressively, and a deeper theoretical insight into the underlying mechanisms of photoemission could be achieved. It seemed that it was time to take stock of what has been accomplished so far. The collection of tables and diagrams given in this volume is a contribution to a larger program作者: 線 時(shí)間: 2025-3-26 20:53 作者: COMMA 時(shí)間: 2025-3-26 23:26
á. Nagyetical insight into the underlying mechanisms of photoemission could be achieved. It seemed that it was time to take stock of what has been accomplished so far. The collection of tables and diagrams given in this volume is a contribution to a larger programme aiming at a critical, and as comprehensi作者: Adrenaline 時(shí)間: 2025-3-27 04:48 作者: cultivated 時(shí)間: 2025-3-27 06:07
Ya. I. Delchev,A. I. Kuleff,P. Tz. Yotov,J. Maruani,R. L. Pavlovetical insight into the underlying mechanisms of photoemission could be achieved. It seemed that it was time to take stock of what has been accomplished so far. The collection of tables and diagrams given in this volume is a contribution to a larger programme aiming at a critical, and as comprehensi作者: 神圣將軍 時(shí)間: 2025-3-27 11:23 作者: engagement 時(shí)間: 2025-3-27 17:29
John Avery,Cecilia Colettietical insight into the underlying mechanisms of photoemission could be achieved. It seemed that it was time to take stock of what has been accomplished so far. The collection of tables and diagrams given in this volume is a contribution to a larger programme aiming at a critical, and as comprehensi作者: Congeal 時(shí)間: 2025-3-27 20:00
P. Stampfuss,W. Wenzeletical insight into the underlying mechanisms of photoemission could be achieved. It seemed that it was time to take stock of what has been accomplished so far. The collection of tables and diagrams given in this volume is a contribution to a larger programme aiming at a critical, and as comprehensi作者: 學(xué)術(shù)討論會(huì) 時(shí)間: 2025-3-28 01:33
S. Wilson,D. Moncrieff,J. Kobusetical insight into the underlying mechanisms of photoemission could be achieved. It seemed that it was time to take stock of what has been accomplished so far. The collection of tables and diagrams given in this volume is a contribution to a larger programme aiming at a critical, and as comprehensi作者: 侵害 時(shí)間: 2025-3-28 05:07 作者: Blanch 時(shí)間: 2025-3-28 09:44
Theory of Exact Exchange Relations for a Single Excited Stateidity of Kato’s theorem along the adiabatic path is discussed. Exchange identities are derive dutilizing the principle of adiabatic connection and coordinate scaling. A generalized ‘Koopmans’ theorem’ is derived.作者: scotoma 時(shí)間: 2025-3-28 12:20 作者: 細(xì)胞學(xué) 時(shí)間: 2025-3-28 16:16 作者: 鉆孔 時(shí)間: 2025-3-28 22:22 作者: 混沌 時(shí)間: 2025-3-29 01:05 作者: 倔強(qiáng)一點(diǎn) 時(shí)間: 2025-3-29 04:18 作者: nascent 時(shí)間: 2025-3-29 09:59 作者: PET-scan 時(shí)間: 2025-3-29 14:07 作者: MAUVE 時(shí)間: 2025-3-29 17:07
Variational Principle in the Dirac Theory: Spurious Solutions, Unexpected Extrema and Other Trapsat, if the kinetic balance condition is not fulfilled by the trial functions, then the energy hypersurfaces in the space of the nonlinear parameters (the exponents of the basis functions) contain multiple extrema which may easily be taken for solutions of the corresponding variational minimax proble作者: flaggy 時(shí)間: 2025-3-29 23:00
Relativistic Valence Bond Theory and its Application to Metastable XE2vistic electronic structure calculation for diatomic molecules. A nonorthogonal basis set is constructed from numerical Dirac-Fock atomic orbitals as well as relativistic Sturmian functions. A symmetric reexpansion of atomic orbitals from one atomic center to another is introduced to simplify the ca作者: upstart 時(shí)間: 2025-3-30 03:24 作者: NIL 時(shí)間: 2025-3-30 05:09 作者: 沐浴 時(shí)間: 2025-3-30 09:34
Symmetry-separated (σ+π) , Bent-bond (Ω) Models of First-row Transition-metal Methylene Cationsd characteristics of chemical bonding in the monocationic molecular systems MCH.,+ (M=Sc-Co). The present paper concentrates on a general study of two alternative representations of the metal-ligand double bond, namely the σ+π and bent (Ω) bond descriptions. The close equivalence of these two models作者: 繁榮地區(qū) 時(shí)間: 2025-3-30 15:45 作者: 共同時(shí)代 時(shí)間: 2025-3-30 18:48
Proton Transfer and Non-dynamical Correlation Energy in Model Molecular Systemsynamical correlation energies were evaluated and analyzed with different basis sets. It has been shown that the barrier heights calculated with CASPT2 are not very different from those of single-determinantal methods, e.g. MP2. Therefore we conclude that hydrogen-bonded systems may be treated at a g作者: Halfhearted 時(shí)間: 2025-3-30 22:05
Large Amplitude Motions in Electronically Excited States: A Study of the S1 Excited State of Formic rgy levels were evaluated by the variational method using free-rotor basis functions for torsional coordinates and harmonic-oscillator basis functions for wagging coordinates. A comparison of the calculated band spectrum to the jet-cooled excitation spectrum allowed for the assignments of a number o作者: 使腐爛 時(shí)間: 2025-3-31 03:30
Ab-initio Harmonic Analysis of Large-amplitude Motions in Ethanol Dimersdifferent minimum energy conformations. The energy differences among the stable structures are relatively low. All of them may be present in the same sample. Dimerization shifts the whole spectrum to higher frequencies. The six new intermolecular modes push up the remaining vibrational modes which b作者: 侵略主義 時(shí)間: 2025-3-31 08:39
An Implementation of the Configuration-selecting Multi-reference Configuration-interaction Method oninants. We demonstrate the scalability of the method for up to 128 nodes on the IBM-SP2 and for up to 256 nodes on the CRAY-T3E. We elaborate on the specific adaptation of the transition residue-based matrix element evaluation scheme that ensures the scalability and load-balancing of the method.作者: paltry 時(shí)間: 2025-3-31 12:44
Relativistic Valence Bond Theory and its Application to Metastable XE2lculation of many-center integrals. The electronic structure of the metastable (5..6.+5..6.) Xenon molecule is calculated and the influence of different configurations on the formation of the molecule is analyzed.作者: affluent 時(shí)間: 2025-3-31 15:29 作者: PATHY 時(shí)間: 2025-3-31 19:28
Are Exact Kohn-Sham Potentials Equivalent to Local Functions?nt to local potential functions. Specializing this theory to the exchange-only problem in a Hartree-Fock model, for which exact solutions are known, this assumption is tested in a situation relevant to real atoms. It is shown that the assumption fails.作者: 思考才皺眉 時(shí)間: 2025-3-31 22:27
Many-electron Sturmians Applied to Atoms and Ions in Strong External Fieldse automatically optimized, convergence is rapid, and a solution to the many-electron Schr?dinger equation, including correlation, is found directly, without the use of the SCF approximation. This technique is applied to atomic ions in external fields so strong that treatments based on perturbation theory are not possible.作者: 樹(shù)膠 時(shí)間: 2025-4-1 04:44
Relativistic Quantum Mechanics of Atoms and Moleculesf relativistic mean-field theories. Examples of our implementation of relativistic electronic structure theory are drawn from studies of gauge invariance, many-body perturbation theory, inner-shell processes, electron momentum spectroscopy, and relativistic density functional theory.作者: 共和國(guó) 時(shí)間: 2025-4-1 09:48 作者: amorphous 時(shí)間: 2025-4-1 11:42
Book 2001in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods and applic作者: handle 時(shí)間: 2025-4-1 18:00
1567-7354 m Systems in Chemistry and Physics (QSCP-IV), held in Marly-le-Roi (France) in April 22-27, 1999, A total ofone hundred and fifteen scientists attended the workshop, 99 from Europe and 16 from the rest ofthe world. They discussed the state of the art, new trends, and future evolution of the methods 作者: GRAVE 時(shí)間: 2025-4-1 18:43
